N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H16F4N6O3 — CID 164846726

IUPACN-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H16F4N6O3/c1-23-14(29)7-11(17-25-15(27-31-17)9-4-3-5-10(19)6-9)24-16(30)12-8-13(18(20,21)22)26-28(12)2/h3-6,8,11H,7H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyNCDCABMLQRDQHY-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.24
Rot. Bonds6

About N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 164846726) has the molecular formula C18H16F4N6O3 and a molecular weight of 440.36 g/mol. Its IUPAC name is N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID164846726
Molecular FormulaC18H16F4N6O3
Molecular Weight440.36 g/mol
Exact Mass440.12
IUPAC NameN-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H16F4N6O3/c1-23-14(29)7-11(17-25-15(27-31-17)9-4-3-5-10(19)6-9)24-16(30)12-8-13(18(20,21)22)26-28(12)2/h3-6,8,11H,7H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyNCDCABMLQRDQHY-UHFFFAOYSA-N
XLogP2.24
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 164846726) is N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(=O)CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NCDCABMLQRDQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O3/c1-23-14(29)7-11(17-25-15(27-31-17)9-4-3-5-10(19)6-9)24-16(30)12-8-13(18(20,21)22)26-28(12)2/h3-6,8,11H,7H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 440.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(methylamino)-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164846726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).